MMsINC Database Search


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MMsINC code: MMs02919755

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C16H22N2O/c19-16(17-14-7-2-1-3-8-14)18-15-10-9-12-5-4-6-13(12)11-15/h9-11,14H,1-8H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4778 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -4.26035	SlogP: 3.62944	Reactive groups: 0

Topological Properties
Globularity: 0.0517948	Sterimol/B1: 2.99848	Sterimol/B2: 3.11268	Sterimol/B3: 4.63648
Sterimol/B4: 4.70279	Sterimol/L: 17.0005

Surface and Volume Properties
Accessible surface: 522.779	Positive charged surface: 391.505	Negative charged surface: 131.273	Volume: 269.875
Hydrophobic surface: 466.876	Hydrophilic surface: 55.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.